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PUBCHEM-ZINC02003162

 MMsINC code: MMs02844772
Type: Ionized
Formula: C16H20NO+
SMILES:   OC(C([NH2+]Cc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(16(18)15-10-6-3-7-11-15)17-12-14-8-4-2-5-9-14/h2-11,13,16-18H,12H2,1H3/p+1/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.99356  SlogP: 2.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169763  Sterimol/B1: 2.00725  Sterimol/B2: 3.18078  Sterimol/B3: 4.20614
  Sterimol/B4: 8.5935  Sterimol/L: 12.6612 
 
 Surface and Volume Properties
  Accessible surface: 508.559  Positive charged surface: 320.405  Negative charged surface: 188.154  Volume: 266
  Hydrophobic surface: 447.23  Hydrophilic surface: 61.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02844771
PUBCHEM-ZINC02003162